============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 9 0.900 3.971 -4.075 5.847 -99.200 -91.000 HIS 15 0.900 1.450 -9.731 -0.807 -99.200 -91.000 PHE 20 1.000 6.875 6.769 -3.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA5 SER 1 HA -0.01 -0.02 0.15 -0.75 4.49 3.86 1ixtA5 SER 1 HB2 -0.01 0.00 -0.11 -0.04 3.95 3.79 1ixtA5 SER 1 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 1ixtA5 CYS 2 H -0.02 0.21 0.10 -0.55 8.50 8.24 1ixtA5 CYS 2 HA -0.02 0.14 0.87 -0.75 4.58 4.81 1ixtA5 CYS 2 HB2 -0.03 -0.13 0.10 -0.04 2.97 2.86 1ixtA5 CYS 2 HB3 -0.05 0.03 -0.15 -0.04 2.97 2.76 1ixtA5 ASN 3 H -0.03 0.17 0.06 -0.55 8.53 8.18 1ixtA5 ASN 3 HA -0.05 0.29 0.81 -0.75 4.76 5.06 1ixtA5 ASN 3 HB2 -0.03 -0.04 -0.24 -0.04 2.88 2.53 1ixtA5 ASN 3 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.77 1ixtA5 ASN 3 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.92 1ixtA5 ASN 3 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 1ixtA5 ASN 4 H -0.05 0.35 0.31 -0.55 8.53 8.59 1ixtA5 ASN 4 HA -0.03 0.13 0.40 -0.75 4.76 4.51 1ixtA5 ASN 4 HB2 -0.03 0.14 -0.19 -0.04 2.88 2.76 1ixtA5 ASN 4 HB3 -0.04 -0.09 -0.11 -0.04 2.79 2.51 1ixtA5 ASN 4 HD21 -0.01 0.05 0.03 -0.04 7.03 7.06 1ixtA5 ASN 4 HD22 -0.02 0.07 0.14 -0.04 7.74 7.89 1ixtA5 SER 5 H -0.03 0.28 0.02 -0.55 8.46 8.19 1ixtA5 SER 5 HA -0.04 -0.06 0.69 -0.75 4.49 4.32 1ixtA5 SER 5 HB2 -0.01 -0.00 0.08 -0.04 3.95 3.97 1ixtA5 SER 5 HB3 -0.01 0.07 0.03 -0.04 3.93 3.97 1ixtA5 CYS 6 H -0.04 0.17 -0.15 -0.55 8.50 7.93 1ixtA5 CYS 6 HA -0.02 0.30 0.64 -0.75 4.58 4.75 1ixtA5 CYS 6 HB2 -0.04 -0.30 -0.24 -0.04 2.97 2.35 1ixtA5 CYS 6 HB3 -0.07 0.04 -0.38 -0.04 2.97 2.51 1ixtA5 GLN 7 H -0.01 -0.03 0.16 -0.55 8.47 8.05 1ixtA5 GLN 7 HA 0.00 0.28 0.87 -0.75 4.36 4.76 1ixtA5 GLN 7 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 1ixtA5 GLN 7 HB3 0.01 0.01 0.01 -0.04 2.02 2.00 1ixtA5 GLN 7 HG2 0.00 0.04 0.05 -0.04 2.40 2.45 1ixtA5 GLN 7 HG3 -0.00 0.05 -0.13 -0.04 2.39 2.27 1ixtA5 GLN 7 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 1ixtA5 GLN 7 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 1ixtA5 SER 8 H 0.01 -0.21 -0.01 -0.55 8.46 7.71 1ixtA5 SER 8 HA 0.04 0.31 0.85 -0.75 4.49 4.93 1ixtA5 SER 8 HB2 0.06 0.04 0.08 -0.04 3.95 4.09 1ixtA5 SER 8 HB3 0.03 0.16 -0.04 -0.04 3.93 4.04 1ixtA5 HIS 9 H 0.07 -0.03 0.16 -0.55 8.41 8.06 1ixtA5 HIS 9 HA -0.01 0.15 0.63 -0.75 4.63 4.64 1ixtA5 HIS 9 HB2 -0.00 0.08 -0.23 -0.04 3.26 3.07 1ixtA5 HIS 9 HB3 -0.00 -0.00 0.04 -0.04 3.20 3.19 1ixtA5 HIS 9 HD2 -0.01 0.11 0.13 -0.04 6.97 7.15 1ixtA5 HIS 9 HE1 -0.04 0.02 -0.00 -0.04 7.75 7.69 1ixtA5 SER 10 H 0.10 0.12 0.17 -0.55 8.46 8.30 1ixtA5 SER 10 HA 0.02 0.28 0.65 -0.75 4.49 4.69 1ixtA5 SER 10 HB2 0.03 0.06 0.15 -0.04 3.95 4.16 1ixtA5 SER 10 HB3 0.06 0.09 0.13 -0.04 3.93 4.17 1ixtA5 ASP 11 H -0.01 -0.11 -0.65 -0.55 8.40 7.09 1ixtA5 ASP 11 HA -0.00 0.28 0.61 -0.75 4.63 4.76 1ixtA5 ASP 11 HB2 -0.00 -0.32 0.16 -0.04 2.71 2.51 1ixtA5 ASP 11 HB3 -0.01 0.02 0.31 -0.04 2.70 2.97 1ixtA5 CYS 12 H -0.02 0.20 -0.98 -0.55 8.50 7.15 1ixtA5 CYS 12 HA -0.04 0.11 0.59 -0.75 4.58 4.49 1ixtA5 CYS 12 HB2 -0.05 0.22 -0.11 -0.04 2.97 2.99 1ixtA5 CYS 12 HB3 -0.05 -0.30 -0.07 -0.04 2.97 2.52 1ixtA5 ALA 13 H -0.02 -0.02 -0.01 -0.55 8.40 7.80 1ixtA5 ALA 13 HA -0.01 0.21 0.68 -0.75 4.34 4.47 1ixtA5 ALA 13 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1ixtA5 SER 14 H -0.00 -0.12 -0.03 -0.55 8.46 7.76 1ixtA5 SER 14 HA 0.02 0.32 0.85 -0.75 4.49 4.93 1ixtA5 SER 14 HB2 0.01 0.10 -0.07 -0.04 3.95 3.95 1ixtA5 SER 14 HB3 0.03 -0.08 0.13 -0.04 3.93 3.97 1ixtA5 HIS 15 H 0.10 0.21 0.04 -0.55 8.41 8.22 1ixtA5 HIS 15 HA -0.01 0.23 0.57 -0.75 4.63 4.67 1ixtA5 HIS 15 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 1ixtA5 HIS 15 HB3 -0.01 -0.03 0.15 -0.04 3.20 3.27 1ixtA5 HIS 15 HD2 0.00 -0.02 0.05 -0.04 6.97 6.95 1ixtA5 HIS 15 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 1ixtA5 CYS 16 H -0.01 0.20 -1.06 -0.55 8.50 7.08 1ixtA5 CYS 16 HA -0.10 0.05 0.13 -0.75 4.58 3.91 1ixtA5 CYS 16 HB2 -0.08 0.01 -0.26 -0.04 2.97 2.60 1ixtA5 CYS 16 HB3 -0.08 -0.02 -0.46 -0.04 2.97 2.37 1ixtA5 ILE 17 H -0.14 0.75 0.09 -0.55 8.25 8.40 1ixtA5 ILE 17 HA -0.36 0.24 0.92 -0.75 4.18 4.23 1ixtA5 ILE 17 HB -0.17 0.02 0.07 -0.04 1.89 1.78 1ixtA5 ILE 17 HG12 -0.11 -0.15 0.06 -0.04 1.49 1.25 1ixtA5 ILE 17 HG13 -0.12 0.08 -0.03 -0.04 1.21 1.10 1ixtA5 ILE 17 HG23 -0.16 0.01 -0.11 -0.04 0.93 0.63 1ixtA5 ILE 17 HD13 -0.04 0.02 -0.10 -0.04 0.88 0.72 1ixtA5 CYS 18 H -0.40 0.13 0.15 -0.55 8.50 7.84 1ixtA5 CYS 18 HA -0.11 0.14 0.52 -0.75 4.58 4.38 1ixtA5 CYS 18 HB2 -0.09 -0.03 0.22 -0.04 2.97 3.03 1ixtA5 CYS 18 HB3 -0.01 0.03 0.01 -0.04 2.97 2.96 1ixtA5 THR 19 H -0.10 0.55 0.29 -0.55 8.28 8.46 1ixtA5 THR 19 HA -0.02 0.23 0.81 -0.75 4.39 4.66 1ixtA5 THR 19 HB -0.48 -0.19 -0.01 -0.04 4.32 3.60 1ixtA5 THR 19 HG23 -0.09 0.06 -0.07 -0.04 1.22 1.08 1ixtA5 PHE 20 H -0.04 0.21 0.11 -0.55 8.34 8.07 1ixtA5 PHE 20 HA -0.01 0.14 0.45 -0.75 4.62 4.45 1ixtA5 PHE 20 HB2 -0.01 0.04 0.14 -0.04 3.15 3.28 1ixtA5 PHE 20 HB3 -0.01 0.02 0.12 -0.04 3.06 3.15 1ixtA5 PHE 20 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.19 1ixtA5 PHE 20 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.33 1ixtA5 PHE 20 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 1ixtA5 ARG 21 H -0.47 -0.02 -0.70 -0.55 8.46 6.72 1ixtA5 ARG 21 HA -0.08 0.24 0.81 -0.75 4.34 4.56 1ixtA5 ARG 21 HB2 -0.15 0.05 0.13 -0.04 1.90 1.88 1ixtA5 ARG 21 HB3 -0.46 -0.02 -0.06 -0.04 1.80 1.23 1ixtA5 ARG 21 HG2 -0.27 -0.05 -0.52 -0.04 1.67 0.79 1ixtA5 ARG 21 HG3 -0.20 0.08 -0.13 -0.04 1.67 1.39 1ixtA5 ARG 21 HD2 -0.79 -0.13 -0.12 -0.04 3.22 2.14 1ixtA5 ARG 21 HD3 -0.31 0.03 -0.14 -0.04 3.22 2.77 1ixtA5 GLY 22 H -0.09 0.36 -0.40 -0.55 8.43 7.75 1ixtA5 GLY 22 HA2 -0.04 0.02 0.44 -0.51 4.01 3.92 1ixtA5 GLY 22 HA3 -0.05 0.46 0.91 -0.51 4.01 4.81 1ixtA5 CYS 23 H -0.08 0.58 0.03 -0.55 8.50 8.48 1ixtA5 CYS 23 HA -0.10 0.31 0.80 -0.75 4.58 4.83 1ixtA5 CYS 23 HB2 -0.06 -0.13 -0.24 -0.04 2.97 2.50 1ixtA5 CYS 23 HB3 -0.07 -0.10 -0.30 -0.04 2.97 2.46 1ixtA5 GLY 24 H -0.12 0.60 0.10 -0.55 8.43 8.47 1ixtA5 GLY 24 HA2 -0.08 0.13 0.59 -0.51 4.01 4.14 1ixtA5 GLY 24 HA3 -0.12 0.11 0.19 -0.51 4.01 3.68 1ixtA5 ALA 25 H -0.06 0.17 0.09 -0.55 8.40 8.05 1ixtA5 ALA 25 HA -0.10 0.13 0.64 -0.75 4.34 4.26 1ixtA5 ALA 25 HB3 -0.02 -0.00 -0.04 -0.04 1.41 1.31 1ixtA5 VAL 26 H -0.09 0.21 0.20 -0.55 8.24 8.00 1ixtA5 VAL 26 HA -0.04 0.11 0.39 -0.75 4.13 3.84 1ixtA5 VAL 26 HB -0.02 0.01 -0.02 -0.04 2.12 2.05 1ixtA5 VAL 26 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 1ixtA5 VAL 26 HG23 -0.09 -0.00 0.11 -0.04 0.95 0.92 1ixtA5 ASN 27 H -0.01 0.04 -0.24 -0.55 8.53 7.77 1ixtA5 ASN 27 HA 0.01 0.18 0.36 -0.75 4.76 4.55 1ixtA5 ASN 27 HB2 0.02 0.05 0.03 -0.04 2.88 2.93 1ixtA5 ASN 27 HB3 0.02 0.01 0.00 -0.04 2.79 2.79 1ixtA5 ASN 27 HD21 0.02 0.04 -0.01 -0.04 7.03 7.05 1ixtA5 ASN 27 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.72